diff options
| -rw-r--r-- | src/merge.c | 5 | ||||
| -rw-r--r-- | src/merge.h | 4 | ||||
| -rw-r--r-- | src/rejection.c | 32 |
3 files changed, 29 insertions, 12 deletions
diff --git a/src/merge.c b/src/merge.c index 1dec13fd..56ca2020 100644 --- a/src/merge.c +++ b/src/merge.c @@ -48,10 +48,7 @@ #include "reflist.h" #include "reflist-utils.h" #include "cell-utils.h" - - -/* Minimum partiality of a reflection for it to be merged */ -#define MIN_PART_MERGE (0.3) +#include "merge.h" struct merge_queue_args diff --git a/src/merge.h b/src/merge.h index 9bc54126..476f8755 100644 --- a/src/merge.h +++ b/src/merge.h @@ -39,6 +39,10 @@ #include "reflist.h" #include "geometry.h" +/* Minimum partiality of a reflection for it to be merged */ +#define MIN_PART_MERGE (0.3) + + extern RefList *merge_intensities(Crystal **crystals, int n, int n_threads, int min_meas, double push_res, int use_weak, int ln_merge); diff --git a/src/rejection.c b/src/rejection.c index c07287b3..05acb0db 100644 --- a/src/rejection.c +++ b/src/rejection.c @@ -40,6 +40,7 @@ #include "rejection.h" #include "cell-utils.h" #include "post-refinement.h" +#include "merge.h" static double mean_intensity(RefList *list) @@ -235,15 +236,19 @@ static double calculate_cchalf(RefList *template, RefList *full, G = crystal_get_osf(exclude); B = crystal_get_Bfac(exclude); - /* Total (multiplicative) correction factor */ - Ii *= 1.0/G * exp(B*res*res) * get_lorentz(exrefl) - / get_partiality(exrefl); + if ( get_partiality(exrefl) > MIN_PART_MERGE ) { + + /* Total (multiplicative) correction factor */ + Ii *= 1.0/G * exp(B*res*res) * get_lorentz(exrefl) + / get_partiality(exrefl); + + /* Remove contribution of this reflection */ + Ex -= Ii - K; + Ex2 -= (Ii - K)*(Ii - K); - /* Remove contribution of this reflection */ - Ex -= Ii - K; - Ex2 -= (Ii - K)*(Ii - K); + n_removed++; - n_removed++; + } exrefl = next_found_refl(exrefl); } @@ -282,6 +287,7 @@ static void check_deltacchalf(Crystal **crystals, int n, RefList *full) double *vals; double mean, sd; int nref = 0; + int nnan = 0; calculate_refl_mean_var(full); @@ -305,15 +311,25 @@ static void check_deltacchalf(Crystal **crystals, int n, RefList *full) //STATUS(" Delta = %f ", (cchalf - cchalfi)*100.0); //STATUS("(nref = %i)\n", nref); vals[i] = cchalf - cchalfi; + if ( isnan(vals[i]) || isinf(vals[i]) ) { + vals[i] = 0.0; + nnan++; + } progress_bar(i, n-1, "Calculating deltaCChalf"); } + if ( nnan > 0 ) { + STATUS("WARNING: %i NaN or inf deltaCChalf values were " + "replaced with zero\n", nnan); + } mean = gsl_stats_mean(vals, 1, n); sd = gsl_stats_sd_m(vals, 1, n, mean); STATUS("deltaCChalf = %f ± %f %%\n", mean*100.0, sd*100.0); for ( i=0; i<n; i++ ) { - if ( (vals[i]<0.0) && (vals[i] < mean-2.0*sd) ) { + if ( isnan(vals[i]) || isinf(vals[i]) + || ((vals[i]<0.0) && (vals[i] < mean-2.0*sd)) ) + { crystal_set_user_flag(crystals[i], PRFLAG_DELTACCHALF); } } |